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Compound Detail

CHEMBL2112956

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O=C(CCCCCNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NC[C@H]1CCCN(CC2CCCCC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112956
Phase Preclinical
Structure Type MOL
InChI Key STUWFURQGSMWES-UUWRZZSWSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

607.9
MW (Da)
7.50
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H53N3O2
MW 607.88
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.62

Activity Summary

Ki 5 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.0 9.0 1.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 7.52 7.52 30.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 7.14 7.14 72.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.96 6.96 110.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 1.0 nM 9.0 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911
Muscarinic acetylcholine receptor M4 Ki = 30.0 nM 7.52 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911
Muscarinic acetylcholine receptor M2 Ki = 72.0 nM 7.14 Binding affinity (Ki) against binding of [3H]NMS to membranes from CHO cells exp... 11831911
Muscarinic acetylcholine receptor M1 Ki = 110.0 nM 6.96 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911
Muscarinic acetylcholine receptor M5 Ki = 210.0 nM 6.68 Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells ... 11831911

Literature References

PubMed DOI Target Context # Activities
11831911 10.1021/jm010480k Unchecked 2
11831911 10.1021/jm010480k Muscarinic acetylcholine receptor M3 1
11831911 10.1021/jm010480k Muscarinic acetylcholine receptor M1 1
11831911 10.1021/jm010480k Muscarinic acetylcholine receptor M2 1
11831911 10.1021/jm010480k Muscarinic acetylcholine receptor M4 1
11831911 10.1021/jm010480k Muscarinic acetylcholine receptor M5 1
11831911 10.1021/jm010480k Muscarinic acetylcholine receptor M1 and M3 1
11831911 10.1021/jm010480k Muscarinic acetylcholine receptors; M2 & M3 1

Data from ChEMBL 36 via Core Engine